Materials Data on K3GeH3S3O2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1200042· OSTI ID:1200042

K3GeH3S3O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.26–3.85 Å. There are one shorter (3.10 Å) and one longer (3.11 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–S bond distances ranging from 3.22–3.84 Å. There are one shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.15–3.38 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) K–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Ge–S bond lengths are 2.21 Å. The Ge–O bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one H1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1200042
• Report Number(s): mp-24340
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-H-K-O-S
K3GeH3S3O2
crystal structure